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A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer-Rhodium (I) Complexes
dc.contributor.author | Alves, Tiago Vinicius | |
dc.contributor.author | Peris, Eduardo | |
dc.contributor.author | Fernandez, Israel | |
dc.date.accessioned | 2024-04-17T12:18:10Z | |
dc.date.available | 2024-04-17T12:18:10Z | |
dc.date.issued | 2024-01-25 | |
dc.identifier.citation | Vinicius Alves, T., Peris, E., & Fernández, I. (2024). A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer‐Rhodium (I) Complexes. ChemPhysChem, e202400022. | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/206472 | |
dc.description.abstract | The factors governing the acceleration of the oxidative addition of methyl iodide to pincer rhodium(I)-complexes induced by coronene have been computationally explored in detail using quantum chemical methods. Both the parent reaction and the coronene-mediated process proceed via a stepwise SN2-type mechanism. It is found that the acceleration of the process derives from the formation of an initial supramolecular complex, mainly stabilized by electrostatic and π-π interactions, which significantly increases the electron richness of the complex. The impact of this effect on the reaction barrier has been quantitatively analyzed by applying the activation strain model in combination with the energy decomposition analysis method. In addition, the influence of other polycyclic aromatic hydrocarbons on the oxidative reaction has been also considered. | ca_CA |
dc.format.extent | 7 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Wiley | ca_CA |
dc.rights | © 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH | ca_CA |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | ca_CA |
dc.subject | bonding | ca_CA |
dc.subject | oxidative addition | ca_CA |
dc.subject | polycyclic aromatic hydrocarbon | ca_CA |
dc.subject | reactivity | ca_CA |
dc.subject | rhodium | ca_CA |
dc.title | A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer-Rhodium (I) Complexes | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1002/cphc.202400022 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
project.funder.name | Spanish Ministry of Science, Innovation and Universities | ca_CA |
project.funder.name | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brazil (CAPES) | ca_CA |
oaire.awardNumber | PID2019-106184GB-I00 | ca_CA |
oaire.awardNumber | PID2022-139318NB-I00 | ca_CA |
oaire.awardNumber | PID2021-127862NB-I00 | ca_CA |
oaire.awardNumber | RED2022-134287-T | ca_CA |
oaire.awardNumber | 88887.803486/2023–00 | ca_CA |
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